@MOLECULE DB04709 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 8.2409 -0.6431 1.6853 O.2 1 noname -0.1440 2 N1 7.9239 0.2746 1.0413 N.2 1 noname -0.0116 3 O2 8.7952 1.1040 0.6501 O.3 1 noname -0.1440 4 C1 6.6699 0.4467 0.7236 C.2 1 noname 0.0519 5 C2 6.1703 1.7303 0.5365 C.2 1 noname 0.0362 6 C3 5.8339 -0.6534 0.5721 C.2 1 noname 0.0411 7 C4 4.8346 1.9137 0.1980 C.2 1 noname 0.0096 8 C5 7.0062 2.8304 0.6880 C.2 1 noname -0.0250 9 C6 4.4983 -0.4700 0.2336 C.2 1 noname 0.0069 10 C7 3.9987 0.8135 0.0466 C.2 1 noname 0.0285 11 C8 4.3350 3.1972 0.0110 C.2 1 noname -0.0349 12 C9 6.5066 4.1139 0.5010 C.2 1 noname -0.0533 13 N2 2.7111 0.9903 -0.2797 N.3 1 noname -0.0652 14 C10 5.1709 4.2973 0.1625 C.2 1 noname -0.0546 15 C11 1.6696 -0.0126 -0.4867 C.2 1 noname 0.1576 16 C12 1.9843 2.2399 -0.5211 C.2 1 noname 0.1576 17 O3 1.7317 -1.0658 -1.1571 O.2 1 noname -0.2673 18 C13 0.4881 0.5312 0.3100 C.3 1 noname 0.0479 19 O4 2.4195 3.2641 -1.0904 O.2 1 noname -0.2673 20 C14 0.5814 2.0369 0.0663 C.3 1 noname 0.0479 21 C15 -0.8168 -0.0019 -0.2850 C.3 1 noname -0.0295 22 C16 -0.4687 2.4525 -0.9661 C.3 1 noname -0.0295 23 C17 -2.0039 0.6970 0.3808 C.3 1 noname -0.0494 24 C18 -0.8413 0.2736 -1.7898 C.3 1 noname -0.0494 25 C19 -1.9198 2.1714 -0.2433 C.3 1 noname -0.0494 26 C20 -0.4129 1.6202 -2.1467 C.3 1 noname -0.0494 27 H1 6.2258 -1.6599 0.7188 H 1 noname 0.0647 28 H2 8.0536 2.6866 0.9534 H 1 noname 0.0629 29 H3 3.8428 -1.3327 0.1148 H 1 noname 0.0640 30 H4 3.2876 3.3410 -0.2544 H 1 noname 0.0629 31 H5 7.1621 4.9767 0.6197 H 1 noname 0.0622 32 H6 4.7791 5.3039 0.0158 H 1 noname 0.0622 33 H7 0.5075 0.2547 1.3642 H 1 noname 0.0408 34 H8 0.4106 2.6204 0.9710 H 1 noname 0.0408 35 H9 -0.8834 -1.0759 -0.1111 H 1 noname 0.0310 36 H10 -0.2432 3.4508 -1.3411 H 1 noname 0.0310 37 H11 -2.9136 0.2129 0.0257 H 1 noname 0.0270 38 H12 -1.7975 0.7521 1.4497 H 1 noname 0.0270 39 H13 -0.1007 -0.3857 -2.2424 H 1 noname 0.0270 40 H14 -1.8839 0.2185 -2.1028 H 1 noname 0.0270 41 H15 -1.9862 2.8553 0.6029 H 1 noname 0.0270 42 H16 -2.6733 2.2032 -1.0302 H 1 noname 0.0270 43 H17 -1.1495 2.0156 -2.8461 H 1 noname 0.0270 44 H18 0.6355 1.5560 -2.4379 H 1 noname 0.0270 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 7 10 1 10 7 11 2 11 8 12 1 12 9 10 2 13 10 13 1 14 11 14 1 15 12 14 2 16 13 15 1 17 13 16 1 18 15 17 2 19 18 15 1 20 16 19 2 21 20 16 1 22 18 21 1 23 18 20 1 24 20 22 1 25 21 23 1 26 21 24 1 27 22 25 1 28 22 26 1 29 23 25 1 30 24 26 1 31 6 27 1 32 8 28 1 33 9 29 1 34 11 30 1 35 12 31 1 36 14 32 1 37 18 33 1 38 20 34 1 39 21 35 1 40 22 36 1 41 23 37 1 42 23 38 1 43 24 39 1 44 24 40 1 45 25 41 1 46 25 42 1 47 26 43 1 48 26 44 1 @SUBSTRUCTURE 1 noname 1